CID 3829154

539810-10-1

Structural Information

Molecular Formula
C25H23Cl2N5OS
SMILES
CC1=C(C=CC=C1Cl)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C(=CC=C4)Cl)C
InChI
InChI=1S/C25H23Cl2N5OS/c1-16-19(26)10-6-12-21(16)28-14-23-30-31-25(32(23)18-8-4-3-5-9-18)34-15-24(33)29-22-13-7-11-20(27)17(22)2/h3-13,28H,14-15H2,1-2H3,(H,29,33)
InChIKey
GPMUGFFFELSXQO-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.10004 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.10732 219.5
[M+Na]+ 534.08926 228.5
[M-H]- 510.09276 228.4
[M+NH4]+ 529.13386 225.4
[M+K]+ 550.06320 218.7
[M+H-H2O]+ 494.09730 208.7
[M+HCOO]- 556.09824 226.4
[M+CH3COO]- 570.11389 226.7
[M+Na-2H]- 532.07471 216.7
[M]+ 511.09949 226.4
[M]- 511.10059 226.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.